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Ravindra Shinde
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index.md
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index.md
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## Welcome to GitHub Pages
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# A Modern Fortran-based Parser
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You can use the [editor on GitHub](https://github.com/TREX-CoE/fparser/edit/gh-pages/index.md) to maintain and preview the content for your website in Markdown files.
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| **Status** |       |
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| :------ | :------- |
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| **Info** |      |
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| **License** | |
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Whenever you commit to this repository, GitHub Pages will run [Jekyll](https://jekyllrb.com/) to rebuild the pages in your site, from the content in your Markdown files.
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### Markdown
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Markdown is a lightweight and easy-to-use syntax for styling your writing. It includes conventions for
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<!--
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-- Build 
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- top language 
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- contributors 
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- Issues 
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- /github/workflow/status/:user/:repo/:workflow
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- Pull Requests 
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- Forks 
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- Stars 
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- tag 
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- Repo size 
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- Code size 
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- Commit Status 
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- Last Commit 
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- Commit Activity 
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- Main Language 
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- Downloads 
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- Contributors 
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- Deployment 
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- Code Quality 
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-->
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```markdown
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This repository contains a modern Fortran-based input file parser. It uses a modified libfdf library.
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Syntax highlighted code block
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# Header 1
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---
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## Header 2
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### Header 3
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- Bulleted
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## Get the code
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- List
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The library is included in this repository as a submodule. To clone the entire project, do
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1. Numbered
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`git clone --recurse-submodules https://github.com/TREX-CoE/fparser.git`
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2. List
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**Bold** and _Italic_ and `Code` text
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[Link](url) and 
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## Compilation
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```
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The project contains two folders (a) modified-libfdf and (b) parser.
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For more details see [Basic writing and formatting syntax](https://docs.github.com/en/github/writing-on-github/getting-started-with-writing-and-formatting-on-github/basic-writing-and-formatting-syntax).
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Compile and install the modified-libfdf using the following set of commands
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### Jekyll Themes
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`./configure --prefix=/usr/local FC=ifort CC=icc`
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Your Pages site will use the layout and styles from the Jekyll theme you have selected in your [repository settings](https://github.com/TREX-CoE/fparser/settings/pages). The name of this theme is saved in the Jekyll `_config.yml` configuration file.
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`make`
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### Support or Contact
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`sudo make install`
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Having trouble with Pages? Check out our [documentation](https://docs.github.com/categories/github-pages-basics/) or [contact support](https://support.github.com/contact) and we’ll help you sort it out.
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In the parser folder, link the modified libfdf library with the interface Fortran file.
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`ifort -c m_periodic_table.F90 m_keywords.F90`
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`ifort interface.F90 m_keywords.F90 m_periodic_table.F90 /usr/local/lib/libfdf.a`
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## Integrate parser in your code
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Just include the interface.F90 file and the keyword declaration module files in the existing Makefile of your code.
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---
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## Features of the parser (including inheritance from libfdf)
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- Blank lines and lines starting with # are ignored.
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- The order of keyword-value pairs does not matter
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- Spaces and tabs are ignored; keyword-value pairs are parsed in a free-form.
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- Keywords are case insensitive.
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- A default value can be set for keywords not present in the input file.
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- Large data can be parsed using the %block structure.
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- Multiple keyword-value pairs can be clubbed together in a %module structure.
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## Syntax
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1. Include another input file for parser to read using:
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` %include global.inp`
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2. Include a data file for parser to read using:
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` load label filename`
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3. Here, depending upon the label, parser will provide the filename. For example,
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` load basis cc-pvtz.gbs`
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4. Read molecular coordinates directly from the input file using
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```perl
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%block molecule
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12
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#benzene comment
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C 0.00000 1.40272 0
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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H -2.15666 1.24515 0
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C -1.21479 -0.70136 0
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H -2.15666 -1.24515 0
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C 0.00000 -1.40272 0
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H 0.00000 -2.49029 0
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C 1.21479 -0.70136 0
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H 2.15666 -1.24515 0
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C 1.21479 0.70136 0
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H 2.15666 1.24515 0
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%endblock
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```
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5. Read molecular coordinates from an external .xyz file using
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` %block molecule < benzene.xyz `
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6. Group certain keywords using the %module construct
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```Fortran
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%module DMC
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tau = 0.04
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etrial = -15 Ha
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%endmodule
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```
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7. Logical variables accept `true`, `TRUE`, `T`, `.true.` as valid keywords for `True`. The `fdf_boolean` function can also take "1" as true and "0" as false from the input.
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` optimize_wavefunction true`
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8. Single and Double precision numbers along with numbers in scientific format can be read using the `fdf_get()` function.
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The second number in the bracket denotes the default value.
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`energy_tol = fdf_get('energy_tol', 0.00001d0)`
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9. Floats/integers/strings/booleans can be parsed generically using the interface `fdf_get()` function. Strings are limited to 132 characters per line.
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` sr_tau = fdf_get('sr_tau', 0.025d0)`
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` nspin1 = fdf_get('nspin1', 1)`
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` opt_method = fdf_get('opt_method', "sr_n")`
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` multiple_adiag = fdf_get('multiple_adiag', .false.)`
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10. Units can be specified to variables. Unit conversion is possible at the parsing.
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If the input file has `etrial = -15 Ha` entry, the `etrial` variable can be assigned values using the `fdf_physical` function with unit conversion.
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` etrial = fdf_physical('etrial', -20.d0, 'eV')`
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11. List of public functions available for parsing the data:
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Initiate
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`fdf_init`
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`fdf_shutdown`
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Single data
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`fdf_get`
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`fdf_integer`
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`fdf_single`
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`fdf_double`
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`fdf_string`
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`fdf_boolean`
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`fdf_physical`
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`fdf_convfac`
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`fdf_load_filename`
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Lists (data enclosed in [])
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`fdf_islist`
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`fdf_islinteger`
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`fdf_islreal`
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`fdf_list`
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`fdf_linteger`
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`fdf_ldouble`
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Returns the string associated with a mark line
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`fdf_getline`
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Test if a label is defined
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`fdf_defined`
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`fdf_isphysical`
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`fdf_isblock`
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`fdf_load_defined`
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Allow to overwrite things in the FDF
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`fdf_overwrite`
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`fdf_removelabel`
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`fdf_addline`
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Block reading (processing each line of data)
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`fdf_block, fdf_block_linecount`
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`fdf_bline, fdf_bbackspace, fdf_brewind, fdf_bclose`
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`fdf_bnintegers, fdf_bnreals, fdf_bnvalues, fdf_bnnames, fdf_bntokens`
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`fdf_bintegers, fdf_breals, fdf_bvalues, fdf_bnames, fdf_btokens`
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`fdf_bboolean, fdf_bphysical`
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`fdf_bnlists, fdf_bnilists, fdf_bnrlists, fdf_bnvlists`
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`fdf_bilists, fdf_brlists, fdf_bvlists`
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Match, search over blocks, and destroy block structure
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`fdf_bmatch, fdf_bsearch, fdf_substring_search`
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`fdf_setoutput, fdf_setdebug`
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---
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## Demonstration
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In the `parser` folder, we have included a sample `interface.F90` and `m_keywords.F90` files.
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In the `interface.F90` file, we have demonstrated how keyword-values pairs, simple data blocks,
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and data from external files can be read easily.
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